Quantum-chemical study of lutetium, ytterbium, and gadolinium phthalocyaninates PcLnCl
- 作者: Semenov S.1,2, Bedrina M.1, Egorov N.1, Titov A.1,2
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隶属关系:
- St. Petersburg State University
- National Research Centre “Kurchatov Institute,”
- 期: 卷 86, 编号 5 (2016)
- 页面: 1095-1101
- 栏目: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/214981
- DOI: https://doi.org/10.1134/S1070363216050194
- ID: 214981
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详细
Structural parameters and IR spectra of the (1A1//C4v)-PcLuCl, (2B2//C4v)-PcYbCl, and (8A2//C4v)-PcGdCl molecules, (2A2//C4v)-Pc+LuCl, (3B1//C4v)-Pc+YbCl, and (9A1//C4v)-Pc+GdCl cations, (1Ag//D2h)-PcLuCl2LuPc dimer, and PcLuCl···PcLuCl coaxial molecular pair have been simulated using the DFT (U) PBE0/SDD method. The PcLnCl (Ln = Lu, Yb, Gd) molecules have exhibited the equilibrium Ln–N bond length of 222, 223, and 230 pm, the Ln–Cl bond length of 245, 246, and 253 pm, the dipole moment of 4.73, 4.57, and 4.84 D directed from Cl to Ln, and ionization potential of 6.6 eV. β-Decay (1A1//C4v)-Pc177LuCl → (1A1//C4v)-(Pc177mHfCl)+ occurs with no significant change of the charge on the metal atom.
作者简介
S. Semenov
St. Petersburg State University; National Research Centre “Kurchatov Institute,”
Email: m.bedrina@mail.ru
俄罗斯联邦, Universitetskaya nab. 7–9, St. Petersburg, 199034; St. Petersburg
M. Bedrina
St. Petersburg State University
编辑信件的主要联系方式.
Email: m.bedrina@mail.ru
俄罗斯联邦, Universitetskaya nab. 7–9, St. Petersburg, 199034
N. Egorov
St. Petersburg State University
Email: m.bedrina@mail.ru
俄罗斯联邦, Universitetskaya nab. 7–9, St. Petersburg, 199034
A. Titov
St. Petersburg State University; National Research Centre “Kurchatov Institute,”
Email: m.bedrina@mail.ru
俄罗斯联邦, Universitetskaya nab. 7–9, St. Petersburg, 199034; St. Petersburg